GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cocd_ma1_ms3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303795 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | CH32Al2CdCoO72Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.639982 |
| Si1 | O46 | 1.634415 |
| Si1 | O40 | 1.605119 |
| Si1 | O73 | 1.599080 |
| Si2 | O42 | 1.634914 |
| Si2 | O58 | 1.623763 |
| Si2 | O39 | 1.622487 |
| Si2 | O49 | 1.607206 |
| Si3 | O35 | 1.628223 |
| Si3 | O36 | 1.627242 |
| Si3 | O37 | 1.615893 |
| Si3 | O54 | 1.610978 |
| Si4 | O31 | 1.638967 |
| Si4 | O43 | 1.627916 |
| Si4 | O75 | 1.615632 |
| Si4 | O41 | 1.594727 |
| Si5 | O72 | 1.630256 |
| Si5 | O51 | 1.621518 |
| Si5 | O45 | 1.618328 |
| Si5 | O29 | 1.616461 |
| Si6 | O34 | 1.629835 |
| Si6 | O71 | 1.627478 |
| Si6 | O95 | 1.616893 |
| Si6 | O35 | 1.615359 |
| Si7 | O64 | 1.632179 |
| Si7 | O32 | 1.631505 |
| Si7 | O96 | 1.614781 |
| Si7 | O44 | 1.610041 |
| Si8 | O41 | 1.636329 |
| Si8 | O33 | 1.629576 |
| Si8 | O39 | 1.628438 |
| Si8 | O67 | 1.593026 |
| Si9 | O69 | 1.639498 |
| Si9 | O44 | 1.622421 |
| Si9 | O53 | 1.622367 |
| Si9 | O48 | 1.602207 |
| Si10 | O47 | 1.652294 |
| Si10 | O43 | 1.622556 |
| Si10 | O34 | 1.613099 |
| Si10 | O50 | 1.607958 |
| Si11 | O68 | 1.628320 |
| Si11 | O51 | 1.619993 |
| Si11 | O38 | 1.616634 |
| Si11 | O28 | 1.616284 |
| Si12 | O52 | 1.639468 |
| Si12 | O96 | 1.631432 |
| Si12 | O29 | 1.625663 |
| Si12 | O27 | 1.601123 |
| Si13 | O63 | 1.636901 |
| Si13 | O55 | 1.627215 |
| Si13 | O57 | 1.605543 |
| Si13 | O68 | 1.603808 |
| Si14 | O54 | 1.623134 |
| Si14 | O61 | 1.622831 |
| Si14 | O66 | 1.620320 |
| Si14 | O74 | 1.583936 |
| Si15 | O57 | 1.635896 |
| Si15 | O60 | 1.616572 |
| Si15 | O59 | 1.614007 |
| Si15 | O30 | 1.610156 |
| Si16 | O63 | 1.628110 |
| Si16 | O70 | 1.620139 |
| Si16 | O64 | 1.616812 |
| Si16 | O72 | 1.608421 |
| Si17 | O94 | 1.620540 |
| Si17 | O75 | 1.619478 |
| Si17 | O71 | 1.611457 |
| Si17 | O61 | 1.600874 |
| Si18 | O62 | 1.649287 |
| Si18 | O58 | 1.615255 |
| Si18 | O70 | 1.614978 |
| Si18 | O69 | 1.602415 |
| Si19 | O55 | 1.637781 |
| Si19 | O78 | 1.635373 |
| Si19 | O89 | 1.610159 |
| Si19 | O92 | 1.603977 |
| Si20 | O83 | 1.637439 |
| Si20 | O59 | 1.620125 |
| Si20 | O76 | 1.619446 |
| Si20 | O81 | 1.610150 |
| Si21 | O85 | 1.649955 |
| Si21 | O86 | 1.633066 |
| Si21 | O84 | 1.613238 |
| Si21 | O65 | 1.589809 |
| Si22 | O80 | 1.655045 |
| Si22 | O88 | 1.617074 |
| Si22 | O36 | 1.614936 |
| Si22 | O87 | 1.609252 |
| Si23 | O82 | 1.638023 |
| Si23 | O89 | 1.633109 |
| Si23 | O28 | 1.623775 |
| Si23 | O77 | 1.600168 |
| Si24 | O92 | 1.635410 |
| Si24 | O60 | 1.627771 |
| Si24 | O90 | 1.622366 |
| Si24 | O85 | 1.603055 |
| Si25 | O93 | 1.643198 |
| Si25 | O79 | 1.634558 |
| Si25 | O76 | 1.631732 |
| Si25 | O56 | 1.587155 |
| Si26 | O91 | 1.643717 |
| Si26 | O88 | 1.634925 |
| Si26 | O66 | 1.613404 |
| Si26 | O93 | 1.592456 |
| O27 | H108 | 0.982035 |
| O30 | Cd100 | 2.382056 |
| O30 | Al97 | 1.756431 |
| O31 | H109 | 0.963580 |
| O32 | H110 | 0.973021 |
| O33 | H111 | 0.969945 |
| O37 | H112 | 0.981531 |
| O38 | H113 | 0.979263 |
| O40 | H114 | 0.962286 |
| O42 | H115 | 0.964267 |
| O45 | H116 | 0.980571 |
| O46 | H117 | 0.961033 |
| O47 | H118 | 0.958812 |
| O49 | H119 | 0.969594 |
| O50 | H120 | 0.973721 |
| O52 | H121 | 0.961225 |
| O53 | H122 | 0.978546 |
| O56 | Al97 | 1.718372 |
| O62 | Co99 | 1.883846 |
| O62 | Al98 | 1.789973 |
| O65 | Al97 | 1.700644 |
| O67 | Al98 | 1.705651 |
| O73 | Al98 | 1.677443 |
| O74 | Al97 | 1.730109 |
| O77 | H123 | 0.981070 |
| O78 | H124 | 0.972010 |
| O79 | H125 | 0.971671 |
| O80 | H126 | 0.956199 |
| O81 | H127 | 0.968627 |
| O82 | H128 | 0.959889 |
| O83 | H129 | 0.962354 |
| O84 | H130 | 0.966186 |
| O86 | H131 | 0.960350 |
| O87 | H132 | 0.975226 |
| O90 | H133 | 0.976711 |
| O91 | H134 | 0.965522 |
| O94 | Al98 | 1.744164 |
| O95 | H135 | 0.984632 |
| Co99 | Cd100 | 2.377140 |
| Co99 | O102 | 1.501275 |
| Cd100 | O102 | 2.308220 |
| O101 | C103 | 1.437037 |
| O101 | H105 | 0.970227 |
| C103 | H106 | 1.094058 |
| C103 | H107 | 1.090142 |
| C103 | H104 | 1.089507 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -15024.20761387 | Eh |
| Nuclear Repulsion | 44821.14160749 | Eh |
| Electronic Energy | -59845.34922135 | Eh |
| One Electron Energy | -110103.27778299 | Eh |
| Two Electron Energy | 50257.92856164 | Eh |
| Potential Energy | -29879.22761457 | Eh |
| Kinetic Energy | 14855.02000071 | Eh |
| Virial Ratio | 2.01138926 | |
| Dispersion correction | -0.272768567 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.33258 | 2.98942 | -4.34315 |
| y | 35.75998 | -38.02674 | -2.26675 |
| z | 9.05639 | -5.37291 | 3.68348 |
| μ [Debye] | 15.57962 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -15024.20761387 | Eh |
| Nuclear Repulsion | 44821.14160749 | Eh |
| <S^2> | 3.781 | (expected value: 3.75) |
| Dispersion correction | -0.272768567 | Eh |
Report data
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